GENERAL INFO

Title: 000158035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 Cl 2 N 3 O 3 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1965.73524832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8442 -4.1367 -0.0991 4.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3892 -113.4812 -131.8597 3.8202 -10.4633 3.1394

JOB |

Energies

Energy Value Units
SCF Done: -1965.73531563 Eh
Zero-point correction 0.272599 Eh
Thermal correction to Energy 0.294800 Eh
Thermal correction to Enthalpy 0.295744 Eh
Thermal correction to Gibbs Free Energy 0.218083 Eh
Sum of electronic and zero-point Energies -1965.462717 Eh
Sum of electronic and thermal Energies -1965.440516 Eh
Sum of electronic and thermal Enthalpies -1965.439571 Eh
Sum of electronic and thermal Free Energies -1965.517233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8114 -4.0328 -0.9554 4.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1453 -113.6893 -127.7680 5.2552 -9.7742 5.9172

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